10288191
  -OEChem-10051722383D

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   -3.1236   -1.0859   -0.1081 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1823    0.4581    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702    0.3481   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851    1.4798   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7683    1.7084    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301    4.8374    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178    4.4040   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777   -0.9555   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585   -0.9252    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387   -1.9092    0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479   -0.1651   -0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973   -2.1315    0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4064   -0.3873   -1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0812   -1.3705   -0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0640   -2.3053    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6911   -3.6626   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11967

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ACWZRVQXLIRSDF-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CN1C=NC2=C(F)C(NC3=CC=C(Br)C=C3F)=C(C=C12)C(=O)NOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C17H15BrF2N4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)

> <INCHI_KEY>
ACWZRVQXLIRSDF-UHFFFAOYSA-N

> <FORMULA>
C17H15BrF2N4O3

> <MOLECULAR_WEIGHT>
441.233

> <EXACT_MASS>
440.02956

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
38.55413298009003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(4-bromo-2-fluorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-1,3-benzodiazole-6-carboxamide

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
3.8125796156666665

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.280310577011278

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.260148711013084

> <JCHEM_PKA_STRONGEST_BASIC>
5.298529505570586

> <JCHEM_POLAR_SURFACE_AREA>
88.41000000000001

> <JCHEM_REFRACTIVITY>
98.02459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(4-bromo-2-fluorophenyl)amino]-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-1,3-benzodiazole-5-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$